Gaussian 09 GINC-KIMIK2073 CBGUSER 000299638 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26273.inp" -scrdir="/scratch/" chk=000299638.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 9 10 29 30 14 5 6 7 9 8 15 16 12 17 18 13 19 20 10 21 22 11 11 23 14 24 25 26 27 28 1.2162 1.3924 1.0038 1.0075 1.1556 1.5428 1.5484 1.5472 1.5577 1.5329 1.1075 1.1114 1.5357 1.1122 1.1095 1.5264 1.1053 1.1125 1.5073 1.1137 1.1079 1.456 1.3588 1.0887 1.4534 1.116 1.1168 1.0953 1.1001 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 29 5 5 5 6 6 7 4 4 4 8 8 15 4 4 4 12 12 17 4 4 4 13 13 19 5 5 5 10 10 21 1 1 4 2 2 8 9 9 10 6 6 6 14 14 24 7 7 7 26 26 27 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 29 30 30 6 7 9 7 9 9 8 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 10 21 22 21 22 22 4 11 11 8 11 11 10 23 23 14 24 25 24 25 25 26 27 28 27 28 28 120.7409 119.6092 115.3938 111.7793 109.9579 110.6709 110.4237 105.0984 108.7804 113.1916 109.7793 108.8656 109.6492 109.3057 105.7774 113.5702 109.0337 109.2608 109.4941 109.8937 105.2514 113.732 109.8107 108.2855 109.6939 108.558 106.4894 110.632 110.181 109.538 108.7349 112.1371 105.49 119.7322 122.4028 117.84 116.1272 121.7539 122.0123 123.4446 114.2239 122.3252 111.2744 110.1799 110.3459 109.6284 109.5657 105.6939 112.383 111.0105 110.9437 107.6804 107.6855 106.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 3 3 14 14 12 12 29 29 -1 -2 179.9307 estimate D2E/DX2|estimate D2E/DX2 180.4088 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 29 29 30 30 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 1 1 4 4 2 2 8 8 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 11 8 11 8 15 16 8 15 16 8 15 16 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 1 11 1 11 1 11 10 21 22 10 21 22 10 21 22 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 2 11 2 11 2 11 10 23 10 23 9 23 9 23 -17.4284 166.2559 -173.192 10.4923 66.2723 -56.6039 -171.9593 -170.7108 66.413 -48.9424 -50.5064 -173.3826 71.2619 61.9583 -175.6538 -61.1146 -60.7936 61.5943 176.1335 -177.941 -55.5531 58.9861 63.3811 -59.962 -175.8601 -172.809 63.8478 -52.0503 -57.9617 178.6952 62.7971 -158.1395 23.6374 81.028 -97.1951 -37.2339 144.5429 51.7156 -68.5519 175.831 174.6638 54.3963 -61.2208 -69.8056 169.9268 54.3098 -168.0093 70.1765 -46.1607 69.8577 -51.9564 -168.2937 -45.2843 -167.0985 76.5643 -56.3602 64.3047 -176.9846 67.0467 -172.2884 -53.5777 -176.966 -56.301 62.4097 157.6006 -26.094 -81.2713 95.034 34.9877 -148.7069 -176.4319 2.6713 1.7406 -179.1562 175.5601 -3.4721 -0.5386 -179.5708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6407 LenP2D= 21951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00292 0.00348 0.00456 0.00577 0.00614 0.01224 0.01325 0.01539 0.01775 0.02023 0.02938 0.03437 0.03458 0.03660 0.03815 0.04460 0.04708 0.04807 0.04928 0.04950 0.05332 0.05381 0.05652 0.05758 0.05799 0.06260 0.07731 0.08228 0.08488 0.08650 0.08734 0.09031 0.09246 0.11463 0.12384 0.12448 0.14507 0.15584 0.15919 0.15987 0.16003 0.16023 0.16090 0.16195 0.16340 0.16393 0.19634 0.22088 0.23014 0.23104 0.23607 0.25034 0.25239 0.25503 0.27324 0.27881 0.28356 0.28961 0.29460 0.30637 0.31050 0.31999 0.32011 0.32202 0.32318 0.32357 0.32588 0.32701 0.32836 0.32939 0.33218 0.33924 0.34135 0.34513 0.35033 0.36049 0.37580 0.46040 0.46588 0.47403 0.50684 0.76702 1.15182 RFO step: Lambda=-7.85303853D-07. 1 2 3 0.00203462 0.00000378 0.00000000 0.00000216 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.41182 2.61120 1.92252 1.92458 2.25596 2.93687 2.96646 2.94734 2.95495 2.91613 2.09351 2.08914 2.94342 2.08967 2.09049 2.91918 2.09610 2.09054 2.87056 2.09601 2.09465 2.75107 2.62030 2.07450 2.78268 2.08863 2.09185 2.08949 2.08533 2.08906 2.11353 2.10857 2.06105 1.95770 1.93799 1.91527 1.91411 1.82266 1.91253 1.97965 1.92613 1.89352 1.91284 1.88980 1.85742 2.00097 1.88345 1.91920 1.89824 1.89902 1.85751 2.02002 1.90038 1.87482 1.89861 1.88887 1.87620 1.93997 1.93215 1.91780 1.89875 1.91778 1.85544 2.09204 2.12373 2.06599 2.02538 2.13919 2.11836 2.15418 2.02200 2.10656 1.95437 1.92713 1.93434 1.89199 1.88613 1.86702 1.96506 1.93236 1.92016 1.89506 1.87045 1.87767 3.12864 3.13447 -0.06612 3.09910 3.08396 -0.03401 1.10606 -1.04791 -3.07662 -3.02856 1.10066 -0.92805 -0.91153 -3.06550 1.18898 1.14087 -3.02442 -1.00512 -1.02108 1.09681 3.11611 -3.06928 -0.95139 1.06791 1.07686 -1.06756 -3.09438 -3.03288 1.10588 -0.92094 -1.04177 3.09699 1.07017 -2.72784 0.47015 1.45371 -1.63148 -0.59558 2.60241 0.88632 -1.22602 3.01297 3.04756 0.93522 -1.10897 -1.21630 2.95455 0.91035 -3.01030 1.16287 -0.90274 1.16312 -0.94690 -3.01251 -0.85348 -2.96350 1.25408 -1.11171 1.01331 3.08647 1.03364 -3.12452 -1.05136 3.06711 -1.09105 0.98210 2.75873 -0.40618 -1.39262 1.72566 0.63207 -2.53284 -3.09177 0.01801 -0.00765 3.10213 3.08605 -0.02226 -0.03069 -3.13899 0.00018 -0.00003 -0.00010 -0.00011 -0.00009 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00001 -0.00005 0.00000 0.00002 -0.00004 0.00000 -0.00019 -0.00001 -0.00006 0.00006 0.00000 0.00006 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00014 0.00005 0.00007 0.00006 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00008 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00005 0.00003 0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00008 -0.00007 0.00009 -0.00006 0.00006 -0.00009 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00009 0.00005 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00025 0.00008 -0.00008 -0.00008 -0.00030 0.00014 0.00005 0.00017 -0.00028 0.00003 0.00000 0.00001 0.00007 -0.00004 -0.00001 0.00010 -0.00006 0.00000 -0.00009 0.00004 -0.00002 -0.00033 -0.00002 -0.00012 0.00002 -0.00003 0.00000 -0.00008 -0.00013 -0.00009 0.00010 0.00002 -0.00012 -0.00044 -0.00035 0.00053 0.00003 0.00011 0.00015 0.00035 -0.00001 0.00002 -0.00025 -0.00004 -0.00010 -0.00010 0.00009 -0.00023 0.00016 -0.00003 0.00013 0.00012 -0.00018 0.00005 0.00013 -0.00014 0.00000 0.00020 0.00024 -0.00019 -0.00020 0.00006 -0.00013 -0.00035 -0.00007 0.00059 0.00000 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0.00150 0.00136 0.00133 0.00155 0.00142 0.00138 0.00159 0.00145 0.00142 -0.00397 -0.00366 -0.00323 -0.00384 -0.00353 -0.00310 -0.00390 -0.00358 -0.00316 0.00081 0.00117 0.00090 0.00073 0.00109 0.00082 0.00070 0.00106 0.00079 0.00225 -0.00213 0.00231 -0.00207 0.00216 -0.00222 -0.00039 -0.00040 -0.00050 -0.00021 -0.00022 -0.00032 -0.00030 -0.00031 -0.00041 0.00093 0.00109 0.00070 0.00057 0.00073 0.00034 0.00050 0.00065 0.00026 0.00031 0.00027 0.00048 0.00014 0.00010 0.00031 0.00009 0.00006 0.00027 -0.00009 -0.00022 0.00004 -0.00010 -0.00002 -0.00016 -0.00289 -0.00281 0.00158 0.00166 -0.00047 -0.00056 -0.00032 -0.00041 2.41217 2.61106 1.92240 1.92444 2.25603 2.93693 2.96651 2.94753 2.95493 2.91612 2.09352 2.08913 2.94341 2.08967 2.09035 2.91923 2.09600 2.09053 2.87059 2.09591 2.09466 2.75062 2.62032 2.07442 2.78284 2.08860 2.09196 2.08941 2.08520 2.08899 2.11349 2.10858 2.06110 1.95764 1.93782 1.91543 1.91429 1.82254 1.91257 1.98007 1.92610 1.89339 1.91273 1.88952 1.85753 2.00055 1.88380 1.91934 1.89850 1.89860 1.85764 2.02005 1.90043 1.87499 1.89830 1.88882 1.87633 1.93999 1.93228 1.91779 1.89868 1.91770 1.85547 2.09200 2.12353 2.06645 2.02541 2.13919 2.11833 2.15416 2.02221 2.10637 1.95429 1.92720 1.93425 1.89187 1.88604 1.86734 1.96490 1.93235 1.92027 1.89513 1.87034 1.87778 3.12898 3.13291 -0.06634 3.09901 3.08228 -0.03555 1.10756 -1.04655 -3.07529 -3.02700 1.10207 -0.92667 -0.90994 -3.06405 1.19039 1.13690 -3.02808 -1.00835 -1.02492 1.09328 3.11301 -3.07318 -0.95497 1.06476 1.07767 -1.06639 -3.09348 -3.03215 1.10697 -0.92012 -1.04107 3.09806 1.07097 -2.72559 0.46802 1.45602 -1.63355 -0.59342 2.60019 0.88594 -1.22641 3.01247 3.04735 0.93500 -1.10930 -1.21660 2.95424 0.90994 -3.00937 1.16396 -0.90204 1.16369 -0.94617 -3.01217 -0.85299 -2.96285 1.25434 -1.11141 1.01358 3.08695 1.03378 -3.12442 -1.05105 3.06720 -1.09100 0.98237 2.75865 -0.40640 -1.39258 1.72556 0.63205 -2.53299 -3.09466 0.01520 -0.00607 3.10379 3.08557 -0.02282 -0.03101 -3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000041 0.008173 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681138e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 9 10 29 30 14 5 6 7 9 8 15 16 12 17 18 13 19 20 10 21 22 11 11 23 14 24 25 26 27 28 1.2763 1.3818 1.0174 1.0184 1.1938 1.5541 1.5698 1.5597 1.5637 1.5432 1.1078 1.1055 1.5576 1.1058 1.1062 1.5448 1.1092 1.1063 1.519 1.1092 1.1084 1.4558 1.3866 1.0978 1.4725 1.1053 1.107 1.1057 1.1035 1.1055 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 29 5 5 5 6 6 7 4 4 4 8 8 15 4 4 4 12 12 17 4 4 4 13 13 19 5 5 5 10 10 21 1 1 4 2 2 8 9 9 10 6 6 6 14 14 24 7 7 7 26 26 27 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 29 30 30 6 7 9 7 9 9 8 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 10 21 22 21 22 22 4 11 11 8 11 11 10 23 23 14 24 25 24 25 25 26 27 28 27 28 28 121.0965 120.8124 118.0893 112.1678 111.0386 109.7371 109.6707 104.4308 109.58 113.4254 110.3593 108.491 109.5976 108.2773 106.4225 114.6469 107.9139 109.9618 108.7611 108.8058 106.4275 115.7384 108.8839 107.419 108.7826 108.2241 107.4986 111.1523 110.704 109.8818 108.7906 109.8809 106.3091 119.8653 121.6806 118.3724 116.0459 122.5667 121.3732 123.4253 115.8521 120.6973 111.9769 110.4162 110.8296 108.4031 108.0673 106.9722 112.5898 110.7159 110.017 108.579 107.169 107.5823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 3 14 12 29 -1 179.2576 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 30 30 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 1 1 4 4 2 2 8 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 8 11 8 11 8 15 16 8 15 16 8 15 16 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 1 11 1 11 1 11 10 21 22 10 21 22 10 21 22 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 2 11 2 11 2 11 10 23 10 23 9 23 9 -3.7881 177.5654 176.698 -1.9485 63.3725 -60.0409 -176.2772 -173.5236 63.0629 -53.1733 -52.227 -175.6404 68.1233 65.3672 -173.2865 -57.589 -58.5038 62.8425 178.54 -175.857 -54.5107 61.1869 61.6995 -61.1667 -177.2949 -173.7715 63.3622 -52.766 -59.6892 177.4445 61.3163 -156.2939 26.9376 83.2914 -93.4772 -34.1243 149.1072 50.7825 -70.2457 172.6305 174.6125 53.5843 -63.5395 -69.6887 169.283 52.1592 -172.4772 66.6277 -51.7229 66.6417 -54.2534 -172.604 -48.9011 -169.7962 71.8532 -63.6964 58.0585 176.8416 59.2233 -179.0218 -60.2387 175.7324 -62.5127 56.2704 158.0636 -23.2724 -79.791 98.873 36.2151 -145.1209 -177.1455 1.0321 -0.4386 177.7391 176.8174 -1.2753 -1.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745248 0.000000 6.372066 7.349580 0.000000 2.405158 4.332473 4.930181 0.000000 3.653543 3.743809 5.386109 1.542805 0.000000 3.071345 4.900044 3.476603 1.548447 2.559432 0.000000 2.805017 5.695504 5.586354 1.547239 2.530565 2.542386 0.000000 4.176214 2.461556 5.578318 2.567648 1.532925 3.134701 3.911347 0.000000 1.216194 3.757910 5.883444 1.557728 2.550191 2.465923 2.524350 2.961041 0.000000 3.581129 1.392393 6.405942 2.942742 2.500051 3.628006 4.313633 1.507327 2.479382 0.000000 2.344569 2.403472 6.516932 2.581660 2.842082 3.368962 3.789554 2.507992 1.456031 1.358845 0.000000 4.480400 5.974123 2.609074 2.580280 3.101261 1.535706 3.065159 3.834930 3.882064 4.755011 4.754606 0.000000 3.170988 5.882195 7.083935 2.573880 3.076663 3.921987 1.526407 4.419882 3.005491 4.609271 4.035718 4.525032 0.000000 5.459558 6.649892 1.155638 3.847569 4.329702 2.467925 4.456238 4.709206 4.925833 5.585149 5.655184 1.453449 5.944426 0.000000 4.533721 4.595098 4.984633 2.182487 1.107511 2.777527 2.823061 2.172142 3.509448 3.456026 3.911291 2.719218 3.531896 3.930395 0.000000 3.870943 3.954958 6.448279 2.173546 1.111391 3.507482 2.667997 2.170611 2.873667 2.825014 3.086799 4.052797 2.614145 5.363295 1.769498 0.000000 2.782980 5.559162 3.664138 2.181253 3.511407 1.112168 2.786606 4.098423 2.635621 4.307327 3.733783 2.176060 4.167243 2.807313 3.810906 4.335084 0.000000 3.415837 4.263677 3.408911 2.182239 2.807921 1.109518 3.500566 2.791495 2.668138 3.166503 3.110485 2.179223 4.737884 2.625082 3.128677 3.842488 1.765546 0.000000 3.867839 6.329066 5.284747 2.185140 2.769379 2.814117 1.105301 4.243923 3.492190 4.963828 4.665144 2.736442 2.165345 4.146410 2.608258 2.969855 3.196754 3.832836 0.000000 2.584158 6.325222 5.572292 2.170675 3.484971 2.696939 1.112532 4.725085 2.759702 4.946044 4.190232 3.300450 2.156057 4.519526 3.797785 3.717713 2.475284 3.707705 1.776929 0.000000 4.561231 2.901116 4.721247 2.897214 2.183608 2.872828 4.334862 1.113707 3.406403 2.142604 3.055707 3.417197 5.139080 3.989705 2.480557 3.093747 3.857913 2.251992 4.556161 5.019925 0.000000 5.175459 2.637245 6.278211 3.515643 2.170976 4.140173 4.689937 1.107864 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AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813721 0.000000 6.460790 7.435978 0.000000 2.462032 4.349685 5.039657 0.000000 3.708128 3.758125 5.577195 1.554126 0.000000 3.139012 4.865841 3.549480 1.569783 2.592408 0.000000 2.846120 5.758882 5.638606 1.559667 2.566754 2.558333 0.000000 4.256637 2.461727 5.760646 2.589110 1.543151 3.144896 3.957212 0.000000 1.276279 3.775765 5.965552 1.563693 2.549863 2.476450 2.551924 2.980737 0.000000 3.658016 1.381788 6.509084 2.970752 2.525968 3.609718 4.385171 1.519036 2.503190 0.000000 2.387437 2.427901 6.585541 2.593843 2.858305 3.345621 3.840429 2.534418 1.455805 1.386605 0.000000 4.555096 5.995460 2.666269 2.632417 3.201452 1.557589 3.085456 3.906534 3.921856 4.794784 4.781410 0.000000 3.249623 6.063728 7.168530 2.628956 3.146711 3.977732 1.544763 4.533206 3.102410 4.787776 4.193313 4.571836 0.000000 5.535041 6.706251 1.193805 3.924181 4.476618 2.512193 4.479777 4.843208 4.983505 5.657917 5.701396 1.472532 5.998929 0.000000 4.596984 4.605767 5.243532 2.200136 1.107835 2.845070 2.841705 2.180694 3.518902 3.479369 3.931684 2.867042 3.543543 4.137715 0.000000 3.877637 3.954393 6.640901 2.174241 1.105527 3.534105 2.731895 2.161842 2.834456 2.832031 3.071063 4.166132 2.715303 5.513676 1.772570 0.000000 2.811916 5.493064 3.685866 2.180572 3.523939 1.105807 2.789661 4.089260 2.615046 4.258312 3.669225 2.181012 4.202025 2.810705 3.865299 4.336691 0.000000 3.523945 4.209881 3.494477 2.207642 2.822899 1.106239 3.521963 2.783361 2.705336 3.129535 3.095886 2.181913 4.813848 2.675594 3.170716 3.842844 1.771572 0.000000 3.910323 6.375098 5.314448 2.186945 2.805469 2.807764 1.109206 4.274138 3.511135 5.019081 4.704313 2.727769 2.172561 4.142346 2.627550 3.065690 3.190790 3.818512 0.000000 2.590964 6.347216 5.568745 2.165505 3.503336 2.695137 1.106266 4.745371 2.761059 4.977287 4.198851 3.294216 2.163098 4.497862 3.818862 3.754025 2.467399 3.715313 1.786640 0.000000 4.687752 2.889153 4.920214 2.937412 2.195860 2.903489 4.377614 1.109162 3.465027 2.150147 3.104552 3.480718 5.240608 4.133907 2.490322 3.086466 3.882024 2.273201 4.564227 5.047910 0.000000 5.225529 2.608296 6.538671 3.536909 2.184806 4.174943 4.739581 1.108444 3.956939 2.163631 3.371358 4.731632 5.107375 5.651086 2.541289 2.446314 5.161951 3.824866 4.946317 5.636423 1.774653 0.000000 2.606689 2.699940 7.381023 3.571362 3.940000 4.236770 4.675387 3.538000 2.172149 2.163781 1.097779 5.739236 4.882565 6.570423 5.023293 4.039774 4.357879 3.940281 5.627181 4.879529 4.062940 4.274171 0.000000 4.702076 6.829827 3.197101 2.946949 3.690069 2.201987 2.805254 4.693466 4.282318 5.549668 5.368715 1.105257 4.269134 2.101799 3.298148 4.477316 2.487270 3.097335 2.224597 2.860256 4.437711 5.492491 6.299194 0.000000 5.115093 5.809520 3.188934 2.840370 2.832255 2.208541 3.360635 3.507069 4.273032 4.680011 4.946115 1.106961 4.669825 2.098754 2.180667 3.783691 3.104341 2.611165 2.837518 3.876883 3.088739 4.128645 5.989832 1.777987 0.000000 4.002316 5.865973 7.540964 2.958120 2.891009 4.406926 2.218359 4.260509 3.563302 4.682019 4.371243 4.881642 1.105708 6.350124 3.185197 2.170830 4.862376 5.131378 2.541869 3.105992 5.077761 4.609615 5.133733 4.685186 4.724986 0.000000 2.670211 5.766703 7.679608 2.886093 3.519614 4.283590 2.193175 4.670697 2.757107 4.567159 3.749557 5.180415 1.103508 6.546181 4.181597 3.022049 4.373123 4.994296 3.096784 2.524211 5.453721 5.286513 4.231803 4.992865 5.375232 1.793833 0.000000 3.996909 7.167807 7.682946 3.567820 4.152392 4.739306 2.185743 5.594235 4.075722 5.889316 5.246037 5.138205 1.105480 6.530866 4.383636 3.732390 4.833056 5.677842 2.509699 2.473845 6.254505 6.145459 5.876877 4.613438 5.287695 1.779417 1.782365 0.000000 5.713769 1.017355 7.653120 4.922598 4.067396 5.375531 6.333721 2.622116 4.597268 2.096773 3.346699 6.314134 6.652106 6.967089 4.737985 4.273347 6.124063 4.672046 6.819824 7.016187 2.927555 2.386806 3.712338 7.201176 5.971297 6.324077 6.468851 7.754151 0.000000 4.961815 1.018443 8.088001 4.977930 4.592662 5.483719 6.347045 3.408586 4.116325 2.094817 2.666318 6.738121 6.577726 7.403682 5.514522 4.721158 5.959353 4.814724 7.071263 6.827692 3.807095 3.611697 2.505295 7.549933 6.662143 6.463176 6.126569 7.665426 1.745836 0.000000 0.7751990 0.4896586 0.3776553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6392 LenP2D= 21828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.331789523291 -612.315089119089 0.016700404202 -612.530385687193 -0.215296568103 -612.482263381832 0.048122305361 -612.633365205264 -0.151101823433 -612.654749057762 -0.021383852497 -612.655301885241 -0.000552827480 -612.655348140842 -0.000046255601 -612.655383283251 -0.000035142409 -612.655384924862 -0.000001641611 -612.655307714083 0.000077210779 -612.655308255235 -0.000000541153 -612.655308076232 0.000000179003 -612.655308485606 -0.000000409374 -612.655308508538 -0.000000022932 -612.655308510537 -0.000000001998 -612.655308510630 -0.000000000093 -612.655308510652 -0.000000000022 -612.655308510645 0.000000000006 -612.655308511 19 6.101245956750e+02 -3.222382807645e+03 1.101436379076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96609239e+00 8.01568456e-01 1.86571133e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002137314 -0.055385661 -0.061474159 0.004461742 -0.011238927 0.001308475 0.061545558 0.051475276 -0.031296492 -0.001296618 -0.001917289 0.002666744 -0.001062879 -0.002878246 0.005805694 -0.003887838 0.003428442 -0.011348388 0.006186503 -0.003806069 -0.006769585 0.007097890 0.004062779 0.003212724 0.001850553 0.049124758 0.055091490 -0.007936148 0.024755581 0.010334178 0.001609217 -0.016431069 -0.010948563 -0.000222194 -0.009911508 0.011462875 -0.004400352 -0.005609541 -0.002184888 -0.050844395 -0.046027943 0.030542480 -0.000979830 0.000305630 0.001208317 0.001783260 0.004240783 -0.002168400 -0.001032675 0.000454527 0.003707561 0.002050408 -0.000487330 0.001429845 0.000874285 0.000870494 0.002514996 -0.001608639 0.001958790 0.002394291 -0.002267395 -0.001106316 0.000501034 -0.002907082 0.000673795 -0.001391404 -0.004828383 0.002630755 -0.004028771 -0.000643452 0.006266556 -0.001526876 0.004001805 0.000412706 -0.006210399 -0.002356833 0.000404010 0.005951405 -0.001172211 0.000495975 -0.002084324 0.001712349 -0.005447043 0.002285339 0.002569215 0.008556188 0.011223291 -0.006158548 0.000129897 -0.010208491 0.061545558 0.017643161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.667902540036 -612.667948403801 -0.000045863765 -612.667945232294 0.000003171507 -612.667948840283 -0.000003607989 -612.667948908165 -0.000000067882 -612.667948920249 -0.000000012085 -612.667948921235 -0.000000000986 -612.667948921274 -0.000000000039 -612.667948921295 -0.000000000020 -612.667948921287 0.000000000008 -612.667948921 10 6.094599954028e+02 -3.199330996687e+03 1.090371803608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726625 -14.042736 -14.010794 -9.979633 -9.966099 -9.947077 -9.946346 -9.929853 -9.922713 -9.915283 -9.912505 -9.895805 -9.893107 -9.877858 -0.920137 -0.872948 -0.833933 -0.774127 -0.732935 -0.702151 -0.677523 -0.650652 -0.606868 -0.566490 -0.557295 -0.528852 -0.501172 -0.471216 -0.464942 -0.449043 -0.430320 -0.417657 -0.413162 -0.391914 -0.381889 -0.370719 -0.365200 -0.351089 -0.342892 -0.337331 -0.327737 -0.319087 -0.308762 -0.299962 -0.299138 -0.296704 -0.285124 -0.280931 -0.276868 -0.275664 -0.197885 -0.181070 -0.069935 -0.009543 -0.007365 0.023167 0.031840 0.059667 0.079216 0.080346 0.085895 0.096396 0.110672 0.111912 0.122211 0.133756 0.134313 0.138973 0.141842 0.147289 0.164037 0.169219 0.172088 0.184367 0.186607 0.196746 0.204100 0.206856 0.218460 0.219982 0.230708 0.240142 0.247277 0.251213 0.271533 0.277526 0.285245 0.302044 0.302805 0.313526 0.326061 0.328310 0.330836 0.346384 0.346799 0.369918 0.376348 0.382020 0.388939 0.394722 0.419816 0.427448 0.430784 0.433222 0.454727 0.461456 0.476975 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85916 0.97220 0.87036 1.19169 1.09610 1.08034 0.42237 0.32673 0.30370 1.15907 0.83135 0.81629 0.76825 1.07431 1.02672 1.04668 0.35074 0.29147 0.30586 1.16043 0.82963 0.95272 0.74900 0.94962 0.90082 0.86019 0.19220 0.20616 0.21866 1.17438 0.81388 0.72062 0.55859 0.85044 0.87092 0.85106 -0.04709 -0.05785 -0.06355 1.17427 0.81417 0.71858 0.67620 0.91974 0.85504 0.88995 0.23055 0.08090 0.15189 1.17432 0.81412 0.72210 0.67739 0.82487 0.92922 0.89453 0.05755 0.23495 0.15897 1.17429 0.81420 0.72192 0.65606 0.88167 0.85065 0.92445 0.14487 0.07813 0.18023 1.17423 0.81417 0.72151 0.66250 0.89942 0.90078 0.88532 0.19475 0.16515 0.16259 1.17461 0.81378 0.78591 0.35032 0.82656 0.82627 0.81604 0.07698 0.07021 0.10529 1.17453 0.81402 0.77356 0.31075 0.79535 0.83427 0.88692 -0.00554 -0.02840 -0.04821 1.17425 0.81409 0.73422 0.57675 0.89006 0.87748 0.89418 0.25109 0.20935 0.14250 1.17423 0.81420 0.72604 0.64902 0.85908 0.91831 0.91619 0.07694 0.16990 0.14868 1.17423 0.81434 0.72157 0.70644 0.89218 0.89892 0.91781 0.18614 0.19884 0.22889 1.17467 0.81372 0.78742 0.33841 0.86737 0.82735 0.80143 0.16504 0.18983 0.19947 0.51490 0.28703 0.51343 0.24920 0.51063 0.22835 0.51475 0.25067 0.51683 0.29284 0.51045 0.25493 0.51016 0.23597 0.51133 0.26687 0.50896 0.25474 0.50595 0.22510 0.50689 0.24714 0.51346 0.28267 0.50936 0.23519 0.51072 0.27312 0.49358 0.19118 0.49186 0.18494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.255170 -0.670730 -0.019446 0.328600 -0.511283 -0.488020 -0.426478 -0.580420 0.154022 0.492744 -0.563980 -0.452583 -0.739372 -0.164711 0.198070 0.237377 0.261023 0.234579 0.190333 0.234624 0.253866 0.221800 0.236304 0.268951 0.245975 0.203870 0.255455 0.216166 0.315242 0.323194 0.00000 -1.89532953e+00 1.20871294e+00 1.90654587e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8174 3.0722 4.8460 7.4920 -97.0997 -79.7779 -88.2139 -25.0680 3.3211 -1.4268 -8.7359 8.5860 0.1499 -25.0680 3.3211 -1.4268 -147.8028 35.6395 0.7455 -45.1604 -7.3157 14.8983 0.5545 17.6529 13.8381 14.9164 -2794.8161 -1271.4529 -576.6354 -376.1013 175.8049 -158.8897 43.5831 2.8635 9.6046 -578.0361 -476.4757 -332.9462 27.6072 -0.1013 -37.0207 0 -612.6679489 3.728E-9 9.4E-5 -6.4949102,6.3834452,0.1114651,-18.6374162,2.4691823,-1.0608138 C01 [X(C11H16N2O1)] -1.8953295 1.2087129 1.9065459 @ -0.000138934 -0.000220675 -0.000034182 -0.000034807 0.000063652 -0.000018083 -0.000062103 -0.000071995 0.000014452 -0.000021061 -0.000104077 0.000114404 0.000047298 -0.000002971 -0.000026508 -0.000071960 0.000025888 -0.000136311 0.000054641 0.000017146 0.000020571 0.000025167 0.000000667 0.000048684 0.000223556 0.000639290 -0.000088003 -0.000069069 -0.000020444 0.000003671 0.000004165 -0.000252253 -0.000009322 -0.000101439 -0.000094819 0.000043425 -0.000050449 -0.000058256 -0.000016660 0.000112386 0.000123135 0.000029247 0.000015554 0.000015987 0.000002325 -0.000017354 -0.000000034 -0.000015644 0.000014771 0.000006432 -0.000001385 0.000059812 -0.000048861 0.000025509 -0.000069332 -0.000034713 -0.000011628 -0.000005831 -0.000012186 -0.000004211 -0.000045392 -0.000010547 0.000009906 -0.000005415 -0.000004924 -0.000000611 0.000023456 0.000029994 0.000056955 0.000016064 0.000002150 -0.000025907 -0.000025757 0.000046419 0.000048579 0.000028326 -0.000015508 -0.000057130 0.000039230 0.000004297 0.000026338 -0.000033531 0.000042027 0.000003954 -0.000011162 -0.000078041 -0.000065663 0.000099172 0.000013217 0.000063228 176.13049999999993 AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000299638 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26972.inp" -scrdir="/scratch/" chk=000299638-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000127 0.013069 0.004894 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.016761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.8312505834 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813721 0.000000 6.460790 7.435978 0.000000 2.462032 4.349685 5.039657 0.000000 3.708127 3.758125 5.577195 1.554125 0.000000 3.139012 4.865841 3.549480 1.569784 2.592408 0.000000 2.846120 5.758883 5.638606 1.559667 2.566754 2.558334 0.000000 4.256636 2.461727 5.760646 2.589109 1.543151 3.144895 3.957213 0.000000 1.276279 3.775765 5.965552 1.563693 2.549863 2.476450 2.551924 2.980736 0.000000 3.658016 1.381789 6.509084 2.970751 2.525968 3.609717 4.385170 1.519036 2.503190 0.000000 2.387437 2.427901 6.585542 2.593843 2.858304 3.345621 3.840429 2.534418 1.455805 1.386605 0.000000 4.555096 5.995460 2.666269 2.632417 3.201451 1.557590 3.085456 3.906534 3.921856 4.794784 4.781410 0.000000 3.249623 6.063728 7.168531 2.628956 3.146711 3.977732 1.544764 4.533206 3.102410 4.787775 4.193313 4.571837 0.000000 5.535042 6.706251 1.193805 3.924182 4.476619 2.512193 4.479777 4.843208 4.983506 5.657917 5.701396 1.472532 5.998929 0.000000 4.596983 4.605768 5.243532 2.200136 1.107836 2.845070 2.841705 2.180694 3.518902 3.479369 3.931684 2.867041 3.543543 4.137716 0.000000 3.877636 3.954394 6.640901 2.174240 1.105527 3.534105 2.731895 2.161842 2.834456 2.832031 3.071063 4.166132 2.715303 5.513676 1.772570 0.000000 2.811917 5.493065 3.685866 2.180573 3.523939 1.105807 2.789662 4.089260 2.615047 4.258312 3.669226 2.181012 4.202026 2.810704 3.865299 4.336691 0.000000 3.523946 4.209882 3.494476 2.207642 2.822899 1.106238 3.521963 2.783361 2.705336 3.129535 3.095887 2.181913 4.813848 2.675594 3.170716 3.842844 1.771572 0.000000 3.910323 6.375098 5.314448 2.186945 2.805469 2.807765 1.109206 4.274138 3.511135 5.019080 4.704313 2.727769 2.172561 4.142346 2.627550 3.065690 3.190791 3.818513 0.000000 2.590964 6.347216 5.568745 2.165506 3.503336 2.695138 1.106266 4.745371 2.761060 4.977287 4.198852 3.294216 2.163098 4.497862 3.818862 3.754025 2.467400 3.715313 1.786640 0.000000 4.687752 2.889153 4.920214 2.937413 2.195860 2.903489 4.377615 1.109163 3.465027 2.150147 3.104553 3.480718 5.240609 4.133908 2.490323 3.086466 3.882025 2.273201 4.564228 5.047911 0.000000 5.225528 2.608296 6.538671 3.536909 2.184806 4.174943 4.739581 1.108444 3.956939 2.163631 3.371357 4.731631 5.107374 5.651086 2.541288 2.446314 5.161951 3.824866 4.946317 5.636422 1.774653 0.000000 2.606688 2.699941 7.381023 3.571362 3.940000 4.236770 4.675387 3.538000 2.172149 2.163782 1.097779 5.739236 4.882565 6.570423 5.023293 4.039774 4.357879 3.940282 5.627181 4.879529 4.062941 4.274172 0.000000 4.702075 6.829827 3.197101 2.946949 3.690069 2.201987 2.805254 4.693466 4.282317 5.549667 5.368715 1.105257 4.269134 2.101799 3.298148 4.477316 2.487269 3.097335 2.224597 2.860256 4.437711 5.492491 6.299193 0.000000 5.115094 5.809520 3.188934 2.840371 2.832256 2.208542 3.360636 3.507069 4.273032 4.680011 4.946116 1.106961 4.669826 2.098754 2.180667 3.783691 3.104341 2.611165 2.837519 3.876884 3.088739 4.128645 5.989832 1.777987 0.000000 4.002316 5.865974 7.540964 2.958120 2.891009 4.406926 2.218360 4.260510 3.563303 4.682019 4.371243 4.881642 1.105708 6.350125 3.185197 2.170831 4.862377 5.131379 2.541868 3.105993 5.077763 4.609616 5.133734 4.685186 4.724987 0.000000 2.670211 5.766704 7.679608 2.886092 3.519614 4.283590 2.193174 4.670697 2.757107 4.567159 3.749557 5.180415 1.103507 6.546181 4.181597 3.022049 4.373123 4.994296 3.096783 2.524210 5.453722 5.286512 4.231803 4.992865 5.375232 1.793833 0.000000 3.996908 7.167807 7.682945 3.567819 4.152392 4.739306 2.185742 5.594235 4.075723 5.889316 5.246037 5.138205 1.105480 6.530866 4.383635 3.732390 4.833055 5.677842 2.509698 2.473844 6.254505 6.145458 5.876877 4.613437 5.287696 1.779417 1.782365 0.000000 5.713768 1.017355 7.653120 4.922598 4.067396 5.375531 6.333721 2.622115 4.597268 2.096773 3.346698 6.314133 6.652106 6.967089 4.737985 4.273347 6.124063 4.672046 6.819824 7.016187 2.927555 2.386806 3.712338 7.201175 5.971297 6.324077 6.468851 7.754151 0.000000 4.961815 1.018443 8.088001 4.977929 4.592662 5.483719 6.347045 3.408586 4.116325 2.094817 2.666318 6.738121 6.577726 7.403682 5.514522 4.721158 5.959353 4.814725 7.071263 6.827692 3.807095 3.611697 2.505295 7.549932 6.662144 6.463176 6.126569 7.665426 1.745836 0.000000 C11H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,7,12,8,6,5,14,11,10,9,4,3,2,1/CRV:7.2,8.3,9.3,10.3,12.1,14.1/rA:30O1NN1CCCCCC3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s4;s2s8;s9s10;s6;s7;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7751991 0.4896586 0.3776553 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6392 LenP2D= 21828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.347659984318 -612.415513998501 -0.067854014183 -612.376916062799 0.038597935703 -612.261379211079 0.115536851719 -612.652114697178 -0.390735486099 -612.660411150729 -0.008296453551 -612.666638133110 -0.006226982381 -612.667871826825 -0.001233693714 -612.667943059877 -0.000071233052 -612.668001454604 -0.000058394727 -612.668005872654 -0.000004418049 -612.667933236709 0.000072635945 -612.667933877210 -0.000000640502 -612.667933237673 0.000000639538 -612.667934164397 -0.000000926725 -612.667934189600 -0.000000025203 -612.667934189926 -0.000000000326 -612.667934190059 -0.000000000133 -612.667934190065 -0.000000000007 -612.667934190072 -0.000000000007 -612.667934190 20 6.094600895744e+02 -3.199331057271e+03 1.090371782923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.96D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.58D+02 2.51D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.08D-01 7.55D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.94D-04 1.25D-03. 46 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 2.11D-08 4.04D-05. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.42D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.00D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.019 8.617 145.472 3.426 10.795 110.882 221.835 23.756 293.367 23.091 61.877 222.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.300S 2018-04-19T18:09:48.000+02:00 -18.72662 -14.04273 -14.01080 -9.97964 -9.96610 -9.94708 -9.94635 -9.92985 -9.92271 -9.91529 -9.91250 -9.89580 -9.89310 -9.87786 -0.92014 -0.87295 -0.83393 -0.77413 -0.73294 -0.70215 -0.67752 -0.65065 -0.60687 -0.56649 -0.55729 -0.52885 -0.50117 -0.47122 -0.46495 -0.44904 -0.43032 -0.41766 -0.41316 -0.39192 -0.38189 -0.37072 -0.36520 -0.35109 -0.34289 -0.33733 -0.32774 -0.31909 -0.30876 -0.29996 -0.29914 -0.29671 -0.28513 -0.28093 -0.27687 -0.27567 -0.19788 -0.18107 -0.06994 -0.00954 -0.00737 0.02316 0.03184 0.05967 0.07922 0.08035 0.08589 0.09640 0.11067 0.11191 0.12221 0.13375 0.13431 0.13897 0.14184 0.14729 0.16404 0.16921 0.17209 0.18435 0.18661 0.19675 0.20409 0.20685 0.21844 0.21998 0.23070 0.24014 0.24725 0.25121 0.27153 0.27753 0.28524 0.30204 0.30279 0.31351 0.32605 0.32831 0.33084 0.34637 0.34679 0.36993 0.37635 0.38202 0.38893 0.39468 0.41980 0.42742 0.43077 0.43321 0.45472 0.46146 0.47698 0.49922 0.50142 0.50718 0.51615 0.52617 0.53925 0.55674 0.56894 0.59484 0.60148 0.63536 0.64560 0.66736 0.67684 0.69796 0.72096 0.75668 0.77256 0.80503 0.81246 0.82052 0.87426 0.89539 0.91090 0.91383 0.92604 0.93721 0.95640 0.99722 1.01058 1.01789 1.05554 1.05908 1.06705 1.08762 1.10795 1.12453 1.15604 1.17557 1.18054 1.22096 1.24127 1.28623 1.30264 1.31084 1.32385 1.37472 1.41920 1.45585 1.46501 1.76581 22.36219 22.47472 22.54277 22.56939 22.59832 22.62679 22.65692 22.66946 22.67098 22.70608 22.71808 31.46016 31.48761 41.60014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.255128 -0.670594 -0.019439 0.328723 -0.511161 -0.488280 -0.426311 -0.580329 0.153758 0.492488 -0.563756 -0.452481 -0.739489 -0.164732 0.198034 0.237345 0.261055 0.234620 0.190296 0.234582 0.253854 0.221802 0.236267 0.268938 0.245974 0.203888 0.255482 0.216185 0.315225 0.323184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.255128 -0.032185 -0.019439 0.328723 -0.075781 0.007394 -0.001434 -0.104673 0.153758 0.492488 -0.327489 0.062432 -0.063934 -0.164732 0.00000 -1.98278085e+00 -1.02276076e+00 -1.92617866e+00 1.42019363e+02 8.61737666e+00 1.45472444e+02 3.42585832e+00 1.07947961e+01 1.10881688e+02 -18.4837 -10.5195 -0.0008 -0.0004 0.0006 8.0587 33.5744 51.3776 84.3082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5080 50.9761 84.2877 92.6679 106.3211 162.7745 174.0595 198.4764 239.7842 243.9366 261.1899 289.6684 332.8040 343.7744 372.6844 418.0883 430.9265 432.7320 475.2762 506.0587 515.4687 541.6804 577.8883 660.2554 674.8285 714.7741 753.9150 757.8870 794.0271 865.5602 866.4312 919.2416 936.0020 943.7196 983.1594 1011.4970 1027.2472 1046.2999 1055.3711 1066.8060 1114.6425 1122.2826 1151.1934 1203.9550 1208.6304 1218.7597 1257.0939 1277.1638 1285.1021 1291.7019 1320.5005 1327.4744 1339.5667 1344.3779 1357.8152 1387.5901 1417.0804 1449.1505 1452.9358 1455.5114 1474.9078 1480.5123 1483.5677 1489.5952 1555.9142 1625.3891 1651.5903 2195.1130 2966.5214 2972.9906 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